| IMPLICIT NONE |
| INTEGER, PARAMETER :: dp=KIND(0.0D0) |
| REAL(KIND=dp) :: res |
| |
| res=exp_radius_very_extended( 0 , 1 , 0 , 1, & |
| (/0.0D0,0.0D0,0.0D0/),& |
| (/1.0D0,0.0D0,0.0D0/),& |
| (/1.0D0,0.0D0,0.0D0/),& |
| 1.0D0,1.0D0,1.0D0,1.0D0) |
| if (res.ne.1.0d0) STOP 1 |
| |
| CONTAINS |
| |
| FUNCTION exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra,rb,rp,& |
| zetp,eps,prefactor,cutoff) RESULT(radius) |
| |
| INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max |
| REAL(KIND=dp), INTENT(IN) :: ra(3), rb(3), rp(3), zetp, & |
| eps, prefactor, cutoff |
| REAL(KIND=dp) :: radius |
| |
| INTEGER :: i, ico, j, jco, la(3), lb(3), & |
| lxa, lxb, lya, lyb, lza, lzb |
| REAL(KIND=dp) :: bini, binj, coef(0:20), & |
| epsin_local, polycoef(0:60), & |
| prefactor_local, rad_a, & |
| rad_b, s1, s2 |
| |
| epsin_local=1.0E-2_dp |
| |
| prefactor_local=prefactor*MAX(1.0_dp,cutoff) |
| rad_a=SQRT(SUM((ra-rp)**2)) |
| rad_b=SQRT(SUM((rb-rp)**2)) |
| |
| polycoef(0:la_max+lb_max)=0.0_dp |
| DO lxa=0,la_max |
| DO lxb=0,lb_max |
| coef(0:la_max+lb_max)=0.0_dp |
| bini=1.0_dp |
| s1=1.0_dp |
| DO i=0,lxa |
| binj=1.0_dp |
| s2=1.0_dp |
| DO j=0,lxb |
| coef(lxa+lxb-i-j)=coef(lxa+lxb-i-j) + bini*binj*s1*s2 |
| binj=(binj*(lxb-j))/(j+1) |
| s2=s2*(rad_b) |
| ENDDO |
| bini=(bini*(lxa-i))/(i+1) |
| s1=s1*(rad_a) |
| ENDDO |
| DO i=0,lxa+lxb |
| polycoef(i)=MAX(polycoef(i),coef(i)) |
| ENDDO |
| ENDDO |
| ENDDO |
| |
| polycoef(0:la_max+lb_max)=polycoef(0:la_max+lb_max)*prefactor_local |
| radius=0.0_dp |
| DO i=0,la_max+lb_max |
| radius=MAX(radius,polycoef(i)**(i+1)) |
| ENDDO |
| |
| END FUNCTION exp_radius_very_extended |
| |
| END |
